4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile

C20H21NO3 — CID 7252104

IUPAC4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)16-8-6-15(7-9-16)17(22)13-24-18-10-5-14(12-21)11-19(18)23-4/h5-11H,13H2,1-4H3
InChIKeyBSDJTVIZDWXMTP-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.13
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 7252104) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID7252104
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)16-8-6-15(7-9-16)17(22)13-24-18-10-5-14(12-21)11-19(18)23-4/h5-11H,13H2,1-4H3
InChIKeyBSDJTVIZDWXMTP-UHFFFAOYSA-N
XLogP4.13
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 17495476
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7757330
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
2-[4-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253821
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile (CID 7252104) is 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is BSDJTVIZDWXMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)16-8-6-15(7-9-16)17(22)13-24-18-10-5-14(12-21)11-19(18)23-4/h5-11H,13H2,1-4H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 323.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 7252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).